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First principles study on the structure and STM image of acetylene adsorption on Ge(0 0 1)
First principles study structure and STM image acetylene adsorption Ge(0 0 1)
2014/5/28
The adsorption of acetylene on Ge(0 0 1) is investigated by first-principles calculations. The calculations of total energy and simulations of scanning tunneling microscopic images consistently show t...
First-Principles Study of the Optical Properties of SrHfO3
Optical Properties, SrHfO3, WIEN2k, FP-LAPW, DFT, GGA
2013/1/30
The optical properties of SrHfO3,were studied by first principle using the density functional theory.The dielectric functions and optical constants are calculated using the full potential–linearized a...